pyridate_CONF367_gas

Title:	pyridate_CONF367_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375881
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pyridate_CONF367_gas
Cl	-6.204077	-0.511821	0.812606
S	0.874990	-2.848814	0.482079
O	-1.473881	-2.063822	0.003862
O	-0.229410	-0.502560	1.048174
N	-3.287378	0.796492	-1.274739
N	-4.445943	0.656864	-0.681728
C	3.706981	0.932312	1.379635
C	4.887194	1.818888	1.754236
C	4.094989	-0.199114	0.433695
C	4.499379	2.968226	2.677406
C	2.914335	-1.038441	-0.047735
C	5.671893	3.842645	3.112930
C	2.314501	-1.900144	1.053662
C	6.337886	4.597881	1.970461
C	-0.334195	-1.588283	0.574367
C	-2.472685	-1.162479	-0.228754
C	-2.306326	-0.075058	-1.101253
C	-1.056586	0.183290	-1.841121
C	-0.380959	-0.837022	-2.506938
C	-0.551455	1.480135	-1.891234
C	-3.682295	-1.334093	0.385371
C	0.786549	-0.563726	-3.202501
C	0.620344	1.747110	-2.578190
C	1.294051	0.725620	-3.233532
C	-4.648922	-0.376226	0.097089
H	2.927116	1.539294	0.908035
H	3.258192	0.529926	2.293229
H	5.340022	2.210595	0.838210
H	5.661692	1.212303	2.237199
H	4.842666	-0.842785	0.910558
H	4.588864	0.229280	-0.443333
H	4.010272	2.559026	3.566877
H	3.746364	3.591678	2.183020
H	2.147416	-0.380129	-0.462255
H	3.232497	-1.688907	-0.865664
H	5.318586	4.561954	3.856187
H	6.414861	3.223286	3.624823
H	3.029379	-2.650484	1.397220
H	2.012206	-1.317993	1.923084
H	6.796098	3.924874	1.245319
H	7.124184	5.257201	2.338510
H	5.615801	5.216278	1.433986
H	-0.772030	-1.845762	-2.509675
H	-1.079603	2.275158	-1.382901
H	-3.868546	-2.153409	1.065373
H	1.298291	-1.363124	-3.721379
H	1.008186	2.756699	-2.603709
H	2.209372	0.936053	-3.770897

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.717224
S2	C15	1.749167
S2	C13	1.816280
O3	C16	1.365335
O3	C15	1.360330
O4	C15	1.189230
N5	C17	1.323692
N5	N6	1.308981
N6	C25	1.309592
C7	C8	1.522907
C7	H27	1.094523
C7	C9	1.524952
C7	H26	1.094999
C8	H28	1.094345
C8	C10	1.524343
C8	H29	1.095922
C9	H30	1.095779
C9	H31	1.093898
C9	C11	1.526496
C10	H32	1.094454
C10	C12	1.526132
C10	H33	1.095510
C11	H35	1.092401
C11	C13	1.521647
C11	H34	1.092413
C12	H36	1.093006
C12	H37	1.094368
C12	C14	1.522880
C13	H38	1.091830
C13	H39	1.089117
C14	H41	1.090150
C14	H42	1.091617
C14	H40	1.090288
C16	C21	1.367391
C16	C17	1.404071
C17	C18	1.475127
C18	C20	1.392651
C18	C19	1.393133
C19	C22	1.386208
C19	H43	1.081897
C20	H44	1.081390
C20	C23	1.384304
C21	H45	1.080912
C21	C25	1.391037
C22	H46	1.081735
C22	C24	1.385978
C23	H47	1.081824
C23	C24	1.388091
C24	H48	1.082061

Total SCF energy

	Value	Units
Total Energy	-1856.30883708	Eh
Nuclear Repulsion	2442.80317778	Eh
Electronic Energy	-4299.11201486	Eh
One Electron Energy	-7397.45930050	Eh
Two Electron Energy	3098.34728564	Eh
Potential Energy	-3706.96104890	Eh
Kinetic Energy	1850.65221182	Eh
Virial Ratio	2.00305656
Dispersion correction	-0.024687247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.01014	-76.21872	1.79142
y	26.34440	-27.32676	-0.98236
z	11.58378	-11.35082	0.23296
μ [Debye]			5.22677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30883708	Eh
Final Single Point Energy	-1856.33352433
Nuclear Repulsion	2442.80317778	Eh
Dispersion correction	-0.024687247	Eh

Report data

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